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IBS-ZINC06757394

 MMsINC code: MMs01968438
Type: Neutral
Formula: C18H22N6O
SMILES:   o1cccc1-c1nc-2n(n1)C=Nc1n(CCCN(C)C)c(C)c(c1-2)C
InChI:   InChI=1/C18H22N6O/c1-12-13(2)23(9-6-8-22(3)4)17-15(12)18-20-16(14-7-5-10-25-14)21-24(18)11-19-17/h5,7,10-11H,6,8-9H2,1-4H3

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Potential Energy
Epot(MMFF94)=83.9276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.415 g/mol  logS: -4.59489  SlogP: 3.36304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378728  Sterimol/B1: 2.51431  Sterimol/B2: 3.05137  Sterimol/B3: 3.95523
  Sterimol/B4: 7.57986  Sterimol/L: 19.1756 
 
 Surface and Volume Properties
  Accessible surface: 625.465  Positive charged surface: 440.29  Negative charged surface: 185.175  Volume: 333.75
  Hydrophobic surface: 533.339  Hydrophilic surface: 92.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01968439
IBS-ZINC06757394